1-O-ethyl 4-O-methyl 2-[bis(2,6-dimethylphenoxy)phosphorylamino]-3-(4-methoxyanilino)-2-propylbutanedioate

C33H43N2O8P — CID 71467747

IUPAC1-O-ethyl 4-O-methyl 2-[bis(2,6-dimethylphenoxy)phosphorylamino]-3-(4-methoxyanilino)-2-propylbutanedioate
SMILESCCCC(NP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C)(C(=O)OCC)C(Nc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C33H43N2O8P/c1-9-21-33(32(37)41-10-2,30(31(36)40-8)34-26-17-19-27(39-7)20-18-26)35-44(38,42-28-22(3)13-11-14-23(28)4)43-29-24(5)15-12-16-25(29)6/h11-20,30,34H,9-10,21H2,1-8H3,(H,35,38)
InChIKeySDDFDRRPPAGBNA-UHFFFAOYSA-N
MW626.69 g/mol
LogP6.84
Rot. Bonds15

About 1-O-ethyl 4-O-methyl 2-[bis(2,6-dimethylphenoxy)phosphorylamino]-3-(4-methoxyanilino)-2-propylbutanedioate

1-O-ethyl 4-O-methyl 2-[bis(2,6-dimethylphenoxy)phosphorylamino]-3-(4-methoxyanilino)-2-propylbutanedioate (PubChem CID 71467747) has the molecular formula C33H43N2O8P and a molecular weight of 626.69 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl 2-[bis(2,6-dimethylphenoxy)phosphorylamino]-3-(4-methoxyanilino)-2-propylbutanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl 2-[bis(2,6-dimethylphenoxy)phosphorylamino]-3-(4-methoxyanilino)-2-propylbutanedioate
PubChem CID71467747
Molecular FormulaC33H43N2O8P
Molecular Weight626.69 g/mol
Exact Mass626.28
IUPAC Name1-O-ethyl 4-O-methyl 2-[bis(2,6-dimethylphenoxy)phosphorylamino]-3-(4-methoxyanilino)-2-propylbutanedioate
SMILESCCCC(NP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C)(C(=O)OCC)C(Nc1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C33H43N2O8P/c1-9-21-33(32(37)41-10-2,30(31(36)40-8)34-26-17-19-27(39-7)20-18-26)35-44(38,42-28-22(3)13-11-14-23(28)4)43-29-24(5)15-12-16-25(29)6/h11-20,30,34H,9-10,21H2,1-8H3,(H,35,38)
InChIKeySDDFDRRPPAGBNA-UHFFFAOYSA-N
XLogP6.84
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.69
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl 2-[bis(2,6-dimethylphenoxy)phosphorylamino]-3-(4-methoxyanilino)-2-propylbutanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl 2-[bis(2,6-dimethylphenoxy)phosphorylamino]-3-(4-methoxyanilino)-2-propylbutanedioate (CID 71467747) is 1-O-ethyl 4-O-methyl 2-[bis(2,6-dimethylphenoxy)phosphorylamino]-3-(4-methoxyanilino)-2-propylbutanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl 2-[bis(2,6-dimethylphenoxy)phosphorylamino]-3-(4-methoxyanilino)-2-propylbutanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl 2-[bis(2,6-dimethylphenoxy)phosphorylamino]-3-(4-methoxyanilino)-2-propylbutanedioate is CCCC(NP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C)(C(=O)OCC)C(Nc1ccc(OC)cc1)C(=O)OC.
What is the InChIKey of 1-O-ethyl 4-O-methyl 2-[bis(2,6-dimethylphenoxy)phosphorylamino]-3-(4-methoxyanilino)-2-propylbutanedioate?
The InChIKey is SDDFDRRPPAGBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N2O8P/c1-9-21-33(32(37)41-10-2,30(31(36)40-8)34-26-17-19-27(39-7)20-18-26)35-44(38,42-28-22(3)13-11-14-23(28)4)43-29-24(5)15-12-16-25(29)6/h11-20,30,34H,9-10,21H2,1-8H3,(H,35,38).
What are the key properties of 1-O-ethyl 4-O-methyl 2-[bis(2,6-dimethylphenoxy)phosphorylamino]-3-(4-methoxyanilino)-2-propylbutanedioate?
1-O-ethyl 4-O-methyl 2-[bis(2,6-dimethylphenoxy)phosphorylamino]-3-(4-methoxyanilino)-2-propylbutanedioate has a molecular weight of 626.69 g/mol, XLogP of 6.84, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl 2-[bis(2,6-dimethylphenoxy)phosphorylamino]-3-(4-methoxyanilino)-2-propylbutanedioate is sourced from PubChem (CID 71467747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).